(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

C26H35F2N3O4S — CID 125082406

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H35F2N3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-13-15-21(27)16-14-20)25(32)12-9-17-31(36(4,34)35)24-11-8-7-10-22(24)28/h7-8,10-11,13-16,19,23H,5-6,9,12,17-18H2,1-4H3,(H,29,33)/t19-,23-/m0/s1
InChIKeyHNJHERMOTFXJCU-CVDCTZTESA-N
MW523.65 g/mol
LogP4.23
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 125082406) has the molecular formula C26H35F2N3O4S and a molecular weight of 523.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID125082406
Molecular FormulaC26H35F2N3O4S
Molecular Weight523.65 g/mol
Exact Mass523.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H35F2N3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-13-15-21(27)16-14-20)25(32)12-9-17-31(36(4,34)35)24-11-8-7-10-22(24)28/h7-8,10-11,13-16,19,23H,5-6,9,12,17-18H2,1-4H3,(H,29,33)/t19-,23-/m0/s1
InChIKeyHNJHERMOTFXJCU-CVDCTZTESA-N
XLogP4.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125105762
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132677267
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125097749
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696888
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125112380
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706924
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715295
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 125082406) is (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is HNJHERMOTFXJCU-CVDCTZTESA-N. The full InChI is InChI=1S/C26H35F2N3O4S/c1-5-19(3)29-26(33)23(6-2)30(18-20-13-15-21(27)16-14-20)25(32)12-9-17-31(36(4,34)35)24-11-8-7-10-22(24)28/h7-8,10-11,13-16,19,23H,5-6,9,12,17-18H2,1-4H3,(H,29,33)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 523.65 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125082406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).